9-(2-hydroxyethyl)-1-methyl-4-(2-phenylacetyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 721263
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)Cc2ccccc2)CC2(N(CC1)C)CCN(C(=O)CC2)CCO
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)Cc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c1-21-11-12-23(19(26)15-17-5-3-2-4-6-17)16-20(21)8-7-18(25)22(10-9-20)13-14-24/h2-6,24H,7-16H2,1H3
• InChIKey: DJRGKRQXPKFFQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxyethyl)-1-methyl-4-(2-phenylacetyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-hydroxyethyl)-1-methyl-4-(2-phenylacetyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-hydroxyethyl)-1-methyl-4-(phenylacetyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 15.574261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3259683
• LogD (pH = 7.4): -0.6016603
• Log P: -0.07554147
• 摩尔折射率: 100.9344 cm^3
• 极化性: 39.218044 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.73
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4